bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)

C70H60N6O6 — CID 139056236

About bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)

bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine) (PubChem CID 139056236) has the molecular formula C70H60N6O6 and a molecular weight of 1081.29 g/mol. Its IUPAC name is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine).

Molecular Properties

• Compound Name: bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)
• PubChem CID: 139056236
• Molecular Formula: C70H60N6O6
• Molecular Weight: 1081.29 g/mol
• Exact Mass: 1080.46
• IUPAC Name: bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)
• SMILES: CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
• InChI: InChI=1S/2C20H18O3.3C10H8N2/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-13,21-23H,1H3;3*1-8H
• InChIKey: VJVXCJYGZDLHCM-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 198.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1081.29
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)?

The IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine) (CID 139056236) is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine).

What is the SMILES notation for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)?

The canonical SMILES for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine) is CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.

What is the InChIKey of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)?

The InChIKey is VJVXCJYGZDLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18O3.3C10H8N2/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-13,21-23H,1H3;3*1-8H.

What are the key properties of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine)?

bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine) has a molecular weight of 1081.29 g/mol, XLogP of 14.75, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139056236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).